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NCID-ZINC01684999

 MMsINC code: MMs02318265
Type: Neutral
Formula: C6H8O4S2
SMILES:   S1SC(CCC1C(O)=O)C(O)=O
InChI:   InChI=1/C6H8O4S2/c7-5(8)3-1-2-4(6(9)10)12-11-3/h3-4H,1-2H2,(H,7,8)(H,9,10)/t3-,4-/m0/s1

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Potential Energy
Epot(MMFF94)=16.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.258 g/mol  logS: -2.23028  SlogP: 1.068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0929791  Sterimol/B1: 2.45067  Sterimol/B2: 2.72342  Sterimol/B3: 3.37453
  Sterimol/B4: 4.90209  Sterimol/L: 12.4262 
 
 Surface and Volume Properties
  Accessible surface: 356.047  Positive charged surface: 167.937  Negative charged surface: 188.11  Volume: 162
  Hydrophobic surface: 91.8798  Hydrophilic surface: 264.1672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02318266
NCID-ZINC01684999